[xcrysden] Fermi surface visualization with SOC

[Viridi Bang]

Dear Gavin Abo,

Thank you for your kind response.
I'll check what you suggested.

Best,
Bang

2020년 4월 29일 (수) 오후 2:46, Gavin Abo <gsabo at crimson.ua.edu>님이 작성:

> Since visualization of the Fermi surface without SOC works and XCrySDen
> software shows nothing except the Brillouin zone without any problems,
> it is probably not an XCrySDen problem.
>
> You may want to look at the .bxsf format at:
>
> http://www.xcrysden.org/doc/XSF.html#__toc__14
>
>  From that, maybe you will be able to tell if the .bxsf file is missing
> data or if there is a data format or data corrupt problem with the file
> generated by Fermi_surface.py (or its preceding steps).
>
> Is the Fermi_kpoints.py and Fermi_surface.py scripts from:
>
> https://github.com/MTD-group/Fermi-Surface
>
> If so, it not clear from their documentation whether or not SOC is
> supported by their scripts.
>
> You would probably have to contact that group for help with their scripts:
>
> https://mtd.mccormick.northwestern.edu/group/
>
> There seems to be an issue with the Fermi_kpoints.py reported here:
>
> https://github.com/MTD-group/Fermi-Surface/issues/5
>
> It looks like that has not been fixed on line 50 seen at:
>
> https://github.com/MTD-group/Fermi-Surface/blob/master/Fermi_kpoints.py
>
> If you haven't tried the fix that was suggested on the issue webpage,
> you might try it to see if makes any difference.
>
> If it is a problem that comes from VASP, you would have to contact the
> experts for that.  I see links, such as "VASP SUPPORT FORUM", "THE VASP
> TEAM",  and "CONTACT" on website for VASP [ https://www.vasp.at ] that
> look like they would lead to information for contacting a VASP expert.
>
> On 4/28/2020 6:55 PM, Viridi Bang wrote:
> > Dear all,
> >
> > I'm trying to visualize the Fermi surface using method below:
> >
> > 1. python3 Fermi_kpoints.py 9 9 9
> > 2. SCF calculationFermi_surface.py with VASP (ISYM = -1)
> > 3. python3
> > 4. Open Xcrysden.bsxf file with Xcrysden software
> >
> > When the spin-orbit coupling (SOC) is not included, there is no
> > problem to visualize the Fermi surface. However, when the SOC
> > included, Xcrysden software shows nothing except the Brillouin zone.
> > Can anybody advise about this?
> >
> > Best,
> > Bang
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-- 

Joonho Bang


Research Professor

Department of Energy Science

Sungkyunkwan University

(16419) 2066, SEOBU-RO, JANGAN-GU, SUWON-SI, GYEONGGI-DO, KOREA

E-mail: joonhobang at skku.edu

Tel: (+82)31-299-6995
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